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BioLiP

PDB CCD ID: WLR
Number of entries in BioLiP: 1
Chemical formula: C15 H17 F3 O3
InChI: InChI=1S/C15H17F3O3/c16-15(17,18)11-5-3-6-12(8-11)21-9-10-4-1-2-7-13(10)14(19)20/h3,5-6,8,10,13H,1-2,4,7,9H2,(H,19,20)/t10-,13-/m0/s1
InChIKey: YNPDPYFNICZYBQ-GWCFXTLKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[C@H]1CCCC[C@H]1COc2cccc(c2)C(F)(F)F
CACTVS 3.385OC(=O)[CH]1CCCC[CH]1COc2cccc(c2)C(F)(F)F
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OCC2CCCCC2C(=O)O)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc(OCC2CCCCC2C(=O)O)ccc1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OC[C@@H]2CCCC[C@@H]2C(=O)O)C(F)(F)F
Name:(1S,2R)-2-{[3-(trifluoromethyl)phenoxy]methyl}cyclohexane-1-carboxylic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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